ACCESSION: MSBNK-Antwerp_Univ-METOX_N102043_571D
RECORD_TITLE: N-oleoyl-D-erythro-sphingosine; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+Cl]-
DATE: 2022.04.09
AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium
LICENSE: CC BY
COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium
COMMENT: CONFIDENCE Standard compound
COMMENT: INTERNAL_ID 1020

CH$NAME: N-oleoyl-D-erythro-sphingosine
CH$NAME: N-(oleoyl)-ceramide
CH$NAME: (Z)-N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]octadec-9-enamide
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₃₆H₆₉NO₃
CH$EXACT_MASS: 563.5277
CH$SMILES: CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)NC(=O)CCCCCCC/C=C\CCCCCCCC)O
CH$IUPAC: InChI=1S/C36H69NO3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(40)37-34(33-38)35(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,29,31,34-35,38-39H,3-16,19-28,30,32-33H2,1-2H3,(H,37,40)/b18-17-,31-29+/t34-,35+/m0/s1
CH$LINK: CAS 5966-28-9
CH$LINK: CHEBI 77996
CH$LINK: LIPIDMAPS LMSP02010003
CH$LINK: PUBCHEM CID:5283563
CH$LINK: INCHIKEY OBFSLMQLPNKVRW-RHPAUOISSA-N
CH$LINK: CHEMSPIDER 4446676

AC$INSTRUMENT: Agilent 6560 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 84-1684
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.165 min
AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 622.5431
MS$FOCUSED_ION: PRECURSOR_M/Z 598.4971
MS$FOCUSED_ION: PRECURSOR_TYPE [M+Cl]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 18674
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1

PK$SPLASH: splash10-0002-0000090000-02dacc3f1bd4177ddb3a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  156.3352 C2H49ClO3- 1 156.3376 -14.93
  166.9915 C8H4ClO2- 1 166.9905 5.68
  269.2466 C17H33O2- 2 269.2486 -7.34
  275.1235 C17H20ClO- 2 275.1208 9.85
  288.9556 C16ClNO3- 1 288.9572 -5.51
  372.1415 C27H18NO- 3 372.1394 5.74
  455.3089 C30H44ClO- 3 455.3086 0.71
  494.1475 C35H23ClO- 2 494.1443 6.56
  527.1627 C35H26ClNO2- 1 527.1658 -5.88
  529.9555 C36HClNO3- 1 529.965 -17.94
  538.4706 C34H65ClNO- 2 538.476 -10.13
  538.5168 C34H68NO3- 2 538.5205 -6.73
  545.5186 C36H67NO2- 1 545.5177 1.56
  562.523 C36H68NO3- 1 562.5205 4.52
  598.4978 C36H69ClNO3- 1 598.4971 1.06
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  156.3352 123 66
  166.9915 27.4 14
  269.2466 51.8 28
  275.1235 33.3 18
  288.9556 54.7 29
  372.1415 39.8 21
  455.3089 127.5 69
  494.1475 30.2 16
  527.1627 24.7 13
  529.9555 49.4 26
  538.4706 102 55
  538.5168 23 12
  545.5186 63.2 34
  562.523 48.1 26
  598.4978 1844.9 999
//